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Automated conformer search and ensemble generation with CREST #18

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marcelmbn opened this issue Aug 27, 2024 · 0 comments
Open

Automated conformer search and ensemble generation with CREST #18

marcelmbn opened this issue Aug 27, 2024 · 0 comments
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@jonathan-schoeps
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data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request

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marcelmbn commented Aug 27, 2024 •
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--- IMHO low priority ---

  • use crest in a further post-processing step
  • could be either within this code or in an external script/workflow
@marcelmbn marcelmbn added enhancement New feature or request data-processing Related to steps that do not belong to the core algorithm but only handle the results. labels Aug 27, 2024
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data-processing Related to steps that do not belong to the core algorithm but only handle the results. enhancement New feature or request
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